Journal ArticleDOI
“Pyrazolo-Imidazolidinones: Synthesis, Antimicrobial Assessment and Molecular Modelling Studies by Molecular Mechanic and Quantum Mechanic Approach”
Nisheeth C. Desai,Surbhi B. Joshi,Ashvinkumar G. Khasiya,Dharmpalsinh J. Jadeja,H K Mehta,Medha Pandya,Iqrar Ahmad,Harun M. Patel +7 more
TLDR
In this paper , a set of fifteen pyrazole-imidazolidinone hybrids were synthesized and tested for antimicrobial activity, and the results showed that the compounds 4f with MIC (Minimum Inhibitory Concentration) 12.5 μg/mL against A. clavatus and 4l with MIC 12.6 μg /mL against P. aeruginosa were the most active compared to the standard drugs.About:
This article is published in Journal of Molecular Structure.The article was published on 2022-08-01. It has received 10 citations till now. The article focuses on the topics: Chemistry & Antimicrobial.read more
Citations
More filters
Journal ArticleDOI
Molecular modeling and DFT Studies of Diazenylphenyl derivatives as a Potential HBV and HCV Antiviral Agents
John A. Agwupuye,Hitlier Louis,T. Gber,Iqrar Ahmad,Ernest C. Agwamba,Asuquo Blessing Samuel,E. J. Ejiako,Harun M. Patel,I. T. Ita,Victoria M. Bassey +9 more
TL;DR: In this paper , the stability and intermolecular interaction of three diazenylphenyl compounds, namely, 5-((E)-(4-((e)-(3-hydroxy-nitrosonaphthalen-1-yl)diazinyl)phenyl) diazinyl)-3,8a-dihydroquinolin-8-ol, (Z)-4.
Journal ArticleDOI
Modeling the anti-Methicillin-Resistant Staphylococcus aureus (MRSA) Activity of (E)-6-chloro-N2-phenyl-N4-(4-Phenyl-5-(Phenyl Diazinyl)-2λ3, 3 λ2- Thiazol-2-yl)-1, 3, 5-Triazine-2,4- Diamine
I Benjamin,H. Louis,Francis O. Ekpen,T. Gber,Mathias E. Gideon,Iqrar Ahmad,Tomsmith O. Unimuke,Nyong P. Akanimo,Harun M. Patel,Ishegbe Joyce Eko,Ojima Simon,Ernest C. Agwamba,Emmanuel Ejiofor +12 more
Journal ArticleDOI
Development of Isopropyl-Tailed Chalcones as a New Class of Selective MAO-B Inhibitors for the Treatment of Parkinson’s Disorder
Sunil Kumar,Jong Min Oh,Mohamed A. Abdelgawad,Mohammed A.S. Abourehab,Anand Kumar Tengli,Ajay K. Singh,Iqrar Ahmad,Harun M. Patel,Bijo Mathew,Hoon Kim +9 more
TL;DR: In this paper , 13 isopropyl chalcones (CA1-CA13) were synthesized and evaluated for their inhibitory activity against monoamine oxidase (MAO).
Journal ArticleDOI
Synthesis, characterization, molecular dynamic simulation, and biological assessment of cinnamates linked to imidazole/benzimidazole as a CYP51 inhibitor.
TL;DR: In this article , a class of 2-(1H-imidazol-1-yl)-1-phenylethyl cinnamates 6a-6j and 7a-7j were synthesized, and their synthesis was validated using various spectroscopic techniques like IR, NMR, and Mass spectrometry.
Journal ArticleDOI
Molecular modeling and biological investigation of novel s-triazine linked benzothiazole and coumarin hybrids as antimicrobial and antimycobacterial agents.
TL;DR: In this paper , a series of s-triazine linked benzothiazole and coumarin hybrids (6a-6d, 7a-7d, and 8a-8d) were synthesized and characterized by IR, NMR, and mass spectrometry.
References
More filters
Journal ArticleDOI
AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading
Oleg Trott,Arthur J. Olson +1 more
TL;DR: AutoDock Vina achieves an approximately two orders of magnitude speed‐up compared with the molecular docking software previously developed in the lab, while also significantly improving the accuracy of the binding mode predictions, judging by tests on the training set used in AutoDock 4 development.
Journal ArticleDOI
Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids
TL;DR: In this article, the parametrization and testing of the OPLS all-atom force field for organic molecules and peptides are described, and the parameters for both torsional and non-bonded energy properties have been derived, while the bond stretching and angle bending parameters have been adopted mostly from the AMBER force field.
Journal ArticleDOI
LigPlot+: multiple ligand-protein interaction diagrams for drug discovery.
TL;DR: A graphical system for automatically generating multiple 2D diagrams of ligand-protein interactions from 3D coordinates that facilitates popular research tasks, such as analyzing a series of small molecules binding to the same protein target, a single ligand binding to homologous proteins, or the completely general case where both protein and ligand change.
Journal ArticleDOI
Remarks on "Constant-temperature molecular dynamics with momentum conservation"
TL;DR: It is demonstrated that the slightly more complex Nos\'e-Hoover chain method which includes a linear chain of coupled variables to control the temperature rather than a single variable is sufficient to yield the canonical ensemble for the case of nonzero linear momentum.
Journal ArticleDOI
Trends, Epidemiology, and Management of Multi-Drug Resistant Gram-Negative Bacterial Infections in the Hospitalized Setting
TL;DR: Current trends in MDR Gram-negative bacterial infections in the hospitalized setting are reviewed, as well as current guidelines for management and new and emerging antimicrobials are discussed.